Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D3965: O-Desmethylangolensin
89472 -OEChem-09032120513D 33 34 0 1 0 0 0 0 0999 V2000 -0.8043 -2.7982 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -1.2127 -2.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 2.4909 -0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 2.5923 0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -1.6905 0.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7015 -0.5655 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 -1.7645 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -3.0177 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -0.6365 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 0.4602 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -0.5971 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -0.3974 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.2094 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.4938 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 0.4363 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3113 1.4818 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 0.6875 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 1.2944 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 1.5335 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -1.5337 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -2.9493 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -3.8184 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 -3.3299 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 0.4789 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -1.3998 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 0.0449 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 2.3050 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 0.4162 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 0.8685 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 1.9467 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -1.8535 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 2.3219 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 2.6066 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 89472 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 20 25 17 32 36 13 15 7 38 12 40 42 22 10 37 11 9 23 50 33 44 31 24 47 5 4 41 45 3 18 46 19 21 43 49 39 6 28 30 14 35 29 27 34 2 16 8 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.53 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 33 0.45 4 -0.53 5 0.2 6 -0.14 7 0.42 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 8 hydrophobe 6 6 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 66 > <PUBCHEM_CONFORMER_ID> 00015D8000000001 > <PUBCHEM_MMFF94_ENERGY> 56.1911 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17682160704625693978 10498660 4 18408887338842148941 10618630 7 9655579599609676376 11370993 144 13119373305944936620 11640471 11 18335125514533584026 12173636 292 18336273456180947823 12202030 40 13973381613441077191 12363563 72 11383839233836752956 12633257 1 15213311849493885693 12788726 201 17975125753882791915 128993 33 18410584958803727772 13134695 92 17682672926741864770 13294875 104 18341887460069295314 13464514 151 18340776974805365318 13693222 7 18334290963643731202 13764800 53 18261962962912866987 13965767 371 17894903010624827940 14123255 52 18335991912485176008 14142880 1 18042405897041279605 14251764 38 17910387622163872384 14955137 171 18051698741639237138 15342168 16 18259705584221676181 15534591 1 18341619234607814879 15775835 57 18339923723153080457 16945 1 18127399270859918394 17134986 127 18338242565605493996 17357990 137 17771349669092818027 17492 54 15686122963443986796 17980427 23 17698404838012311346 1813 80 17619068326696327662 18981168 100 18186813482021794754 19765921 60 18413668019530643043 20291156 8 9799693696748112212 20510252 161 17975135658203697698 20645476 183 18200305512292500743 20671657 1 18335419011261283018 21041028 32 17539405423613221642 21475661 188 17100015322957806869 21524375 3 18408321085958409874 21713013 43 16127813118060815861 21864079 5 18334862722675699676 2255824 54 18192427476603061946 23419403 2 17045772148902956354 23557571 272 17907866445973816150 23558518 356 18335690625167837891 25 1 18336275548104366498 2637199 183 17914918468635480617 350125 39 18334022704450832410 3797600 57 15938984039131424132 474 4 18261387828036921881 5262128 65 16558751243017458288 526903 126 18198898304511745361 6442390 28 18118429395029449987 81228 2 17613736120513556074 8988823 20 13407659791654527949 9981440 41 18267568290640235594 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 6.53 2.92 1.48 0.5 0.95 -0.2 -5.82 -1.29 -0.72 0.22 0.07 0.05 -1.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 795.605 > <PUBCHEM_SHAPE_VOLUME> 201.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D3965: O-Desmethylangolensin